Molecule

ID:97208

General Information
Structure
Molecular Formula
C₇H₈FN₃S
Molecular Mass
185.2219232
Exact Mass
185.04229649
Charge
0
InChI
InChI=1S/C7H8FN3S/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
TWFLAERJMLKDNL-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccccc1F
Isomeric Smiles
N(c1c(cccc1)F)C(=S)NN
Calculated Properties
JChem
Acid pKa
9.2671
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.6071129
LogD (pH = 7.4)
1.6078619
Log P
1.6135064
Molar Refractivity
52.2891
Polarizability
18.960321
Polar Surface Area
50.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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